malonylglycitin

Properties Image MNX_ID MNXM12182 reference chebi:80374 formula C25H24O13 global charge 0 mol weight 532.454 InChIKey OWMHCYFEIJPHFB-GOZZSVHWSA-N InChI InChI=1S/C25H24O13/c1-34-16-6-13-15(35-9-14(21(13)30)11-2-4-12(26)5-3-11)7-17(16)37-25-24(33)23(32)22(31)18(38-25)10-36-20(29)8-19(27)28/h2-7,9,18,22-26,31-33H,8,10H2,1H3,(H,27,28)/t18-,22-,23+,24-,25-/m1/s1 SMILES COC1=C(O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C=C2OC=C(C3=CC=C(O)C=C3)C(=O)C2=C1 MNX internals InChI (mnx) InChI=1/C25H24O13/c1-34-16-6-13-15(35-9-14(21(13)30)11-2-4-12(26)5-3-11)7-17(16)37-25-24(33)23(32)22(31)18(38-25)10-36-20(29)8-19(27)28/h2-7,9,18,22-26,31-33H,8,10H2,1H3,(H,27,28)/t18-,22-,23+,24-,25-/m1/s1 SMILES (mnx) [CH3:1][O:34][C:16]1=[C:17]([O:37][C@H:25]2[C@H:24]([OH:33])[C@@H:23]([OH:32])[C@H:22]([OH:31])[C@@H:18]([CH2:10][O:36][C:20]([CH2:8][C:19](=[O:27])[OH:28])=[O:29])[O:38]2)[CH:7]=[C:15]2[C:13](=[CH:6]1)[C:21](=[O:30])[C:14]([C:11]1=[CH:3][CH:5]=[C:12]([OH:26])[CH:4]=[CH:2]1)=[CH:9][O:35]2

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 1 in models (compartimentalized) 0